4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

C26H20F3N7O — CID 68982509

IUPAC4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c(-c3nc4c([nH]3)-c3ccncc3Nc3ncccc3-4)c2C)cc1
InChIInChI=1S/C26H20F3N7O/c1-14-20(23(26(27,28)29)35-36(14)13-15-5-7-16(37-2)8-6-15)25-33-21-17-9-11-30-12-19(17)32-24-18(22(21)34-25)4-3-10-31-24/h3-12H,13H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyJAKVDPDEGWIIFO-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.84
Rot. Bonds4

About 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene

4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (PubChem CID 68982509) has the molecular formula C26H20F3N7O and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
PubChem CID68982509
Molecular FormulaC26H20F3N7O
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c(-c3nc4c([nH]3)-c3ccncc3Nc3ncccc3-4)c2C)cc1
InChIInChI=1S/C26H20F3N7O/c1-14-20(23(26(27,28)29)35-36(14)13-15-5-7-16(37-2)8-6-15)25-33-21-17-9-11-30-12-19(17)32-24-18(22(21)34-25)4-3-10-31-24/h3-12H,13H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyJAKVDPDEGWIIFO-UHFFFAOYSA-N
XLogP5.84
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The IUPAC name of 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene (CID 68982509) is 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene.
What is the SMILES notation for 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The canonical SMILES for 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is COc1ccc(Cn2nc(C(F)(F)F)c(-c3nc4c([nH]3)-c3ccncc3Nc3ncccc3-4)c2C)cc1.
What is the InChIKey of 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
The InChIKey is JAKVDPDEGWIIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O/c1-14-20(23(26(27,28)29)35-36(14)13-15-5-7-16(37-2)8-6-15)25-33-21-17-9-11-30-12-19(17)32-24-18(22(21)34-25)4-3-10-31-24/h3-12H,13H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene?
4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene has a molecular weight of 503.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,5,10,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),3,7(12),8,10,15,17-octaene is sourced from PubChem (CID 68982509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).